Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions

Especially in the case of two wires, the pairwise approxi- mation is shown to fail by many orders of magnitude, with the largest energy ratios occurring at asymptotically large z,

Secondly, predicted lattice energies for a larger set of 23 molecular crystals will be presented and discussed in terms of many-body dispersion and exact- exchange contributions

Based on the Lifshitz theory, it was highlighted that small nanoscopic corrugations, acting ef- fectively as an antireflective coating, dramatically affect the Lifshitz-van der

This approach yields interaction coefficients en par with the original scheme 285 and allows for the usage of the vdW(TS) model and the MBD formalism in conjunction with

The size ranges for different systems are as follows: (1) the radius of fullerenes is varied from 2 to 12 Å; (2) the radius of single-wall carbon nanotubes (SWCNT)-Armchair(n,n)

In this Letter, we study the stability and diffusion of point defects in bulk Si and heavier semiconductors using hybrid DFT calculations including screened long-range

15 Such dimerization is also active in some charged (mono- oxidized or reduced) species, where the repulsive Coulomb contribution is overcome by interactions that have been attrib-

In conclusion, we have introduced the vdW-MB model, which accurately captures the long-range many-body vdW energy in large molecular systems, to illustrate both the limitations of